2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile

C18H23N3O — CID 148817963

IUPAC2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile
SMILESCCc1nn(Cc2ccc(OC)cc2)c(C)c1C(C)(C)C#N
InChIInChI=1S/C18H23N3O/c1-6-16-17(18(3,4)12-19)13(2)21(20-16)11-14-7-9-15(22-5)10-8-14/h7-10H,6,11H2,1-5H3
InChIKeyORFGVAQBWMALOI-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.61
Rot. Bonds5

About 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile

2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile (PubChem CID 148817963) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile
PubChem CID148817963
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile
SMILESCCc1nn(Cc2ccc(OC)cc2)c(C)c1C(C)(C)C#N
InChIInChI=1S/C18H23N3O/c1-6-16-17(18(3,4)12-19)13(2)21(20-16)11-14-7-9-15(22-5)10-8-14/h7-10H,6,11H2,1-5H3
InChIKeyORFGVAQBWMALOI-UHFFFAOYSA-N
XLogP3.61
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile (CID 148817963) is 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile is CCc1nn(Cc2ccc(OC)cc2)c(C)c1C(C)(C)C#N.
What is the InChIKey of 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile?
The InChIKey is ORFGVAQBWMALOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-6-16-17(18(3,4)12-19)13(2)21(20-16)11-14-7-9-15(22-5)10-8-14/h7-10H,6,11H2,1-5H3.
What are the key properties of 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile?
2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile has a molecular weight of 297.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile is sourced from PubChem (CID 148817963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).